First-principles phonon calculations with phonopy and phono3py
A Togo - Journal of the Physical Society of Japan, 2023 - journals.jps.jp
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …
better predicted using first-principles phonon calculations by virtue of the progress of the …
Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …
technology allows anyone to join scientific software projects, from anywhere, remotely via …
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
We present our latest advancements of machine-learned potentials (MLPs) based on the
neuroevolution potential (NEP) framework introduced in Fan et al.[Phys. Rev. B 104, 104309 …
neuroevolution potential (NEP) framework introduced in Fan et al.[Phys. Rev. B 104, 104309 …
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
FourPhonon is a computational package that can calculate four-phonon scattering rates in
crystals. It is built within ShengBTE framework, which is a well-recognized lattice thermal …
crystals. It is built within ShengBTE framework, which is a well-recognized lattice thermal …
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
We develop a neuroevolution-potential (NEP) framework for generating neural network-
based machine-learning potentials. They are trained using an evolutionary strategy for …
based machine-learning potentials. They are trained using an evolutionary strategy for …
Wigner formulation of thermal transport in solids
Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
Predicting lattice thermal conductivity via machine learning: a mini review
Y Luo, M Li, H Yuan, H Liu, Y Fang - NPJ Computational Materials, 2023 - nature.com
Over the past few decades, molecular dynamics simulations and first-principles calculations
have become two major approaches to predict the lattice thermal conductivity (κ L), which …
have become two major approaches to predict the lattice thermal conductivity (κ L), which …
Thermal conductivity of glasses: First-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
The physical significance of imaginary phonon modes in crystals
The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …
properties. The harmonic phonon spectrum of a solid is the simplest description of its …